• Formula : ZrZnCu2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.18
    b = 6.18
    c = 6.18
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.015 eV
    Metallicity = 0.206
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kobalt-, Nickel- und Kupfer-Phasen vom ternaeren Mn Cu2 Al-Typ,
    Monatshefte fuer Chemie (-108,1977) 98, 408 (1967)

Band structure with spin-orbit coupling